USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 413 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 34 CYS SG : rot 70:sc= -0.526! USER MOD Set 1.2: A 37 CYS SG : rot -43:sc= 0.524 USER MOD Set 1.3: A 56 HIS : no HE2:sc= -1.51 K(o=-2.8,f=-5.4!) USER MOD Set 1.4: A 59 CYS SG : rot -160:sc= -1.25 USER MOD Set 2.1: A 8 CYS SG : rot 160:sc= -0.209 USER MOD Set 2.2: A 11 CYS SG : rot -54:sc= -1.55 USER MOD Set 2.3: A 28 HIS : no HD1:sc= -2.6! X(o=-5.7!,f=-5.8) USER MOD Set 2.4: A 31 CYS SG : rot -160:sc= -1.3 USER MOD Single : A 10 SER OG : rot 160:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 36:sc= 1.14 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS :FLIP no HD1:sc= -0.438 F(o=-1.2,f=-0.44) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= -0.0155 USER MOD Single : A 39 GLN : amide:sc= -0.19 X(o=-0.19,f=-0.19) USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl -111:sc= -1.01 (180deg=-3.77!) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 GLN :FLIP amide:sc= 0.253 F(o=-1.5!,f=0.25) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= -0.0622 K(o=-0.062,f=-0.77) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 7.753 12.588 4.671 1.00 0.00 N ATOM 60 CA GLY A 7 7.695 12.241 3.263 1.00 0.00 C ATOM 61 C GLY A 7 7.121 10.857 3.030 1.00 0.00 C ATOM 62 O GLY A 7 5.929 10.709 2.763 1.00 0.00 O ATOM 0 HA2 GLY A 7 7.088 12.976 2.735 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.697 12.292 2.838 1.00 0.00 H new ATOM 66 N CYS A 8 7.972 9.841 3.130 1.00 0.00 N ATOM 67 CA CYS A 8 7.544 8.462 2.926 1.00 0.00 C ATOM 68 C CYS A 8 6.967 7.876 4.211 1.00 0.00 C ATOM 69 O CYS A 8 7.686 7.673 5.190 1.00 0.00 O ATOM 70 CB CYS A 8 8.718 7.608 2.444 1.00 0.00 C ATOM 71 SG CYS A 8 8.331 5.835 2.286 1.00 0.00 S ATOM 0 H CYS A 8 8.962 9.947 3.351 1.00 0.00 H new ATOM 0 HA CYS A 8 6.764 8.458 2.164 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.054 7.983 1.477 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.550 7.727 3.139 1.00 0.00 H new ATOM 0 HG CYS A 8 9.199 5.270 1.500 1.00 0.00 H new ATOM 76 N ASP A 9 5.667 7.606 4.200 1.00 0.00 N ATOM 77 CA ASP A 9 4.993 7.042 5.364 1.00 0.00 C ATOM 78 C ASP A 9 5.218 5.536 5.445 1.00 0.00 C ATOM 79 O ASP A 9 4.298 4.776 5.748 1.00 0.00 O ATOM 80 CB ASP A 9 3.495 7.345 5.309 1.00 0.00 C ATOM 81 CG ASP A 9 2.981 7.959 6.596 1.00 0.00 C ATOM 82 OD1 ASP A 9 3.577 8.954 7.058 1.00 0.00 O ATOM 83 OD2 ASP A 9 1.982 7.444 7.143 1.00 0.00 O ATOM 0 H ASP A 9 5.058 7.768 3.398 1.00 0.00 H new ATOM 0 HA ASP A 9 5.416 7.503 6.257 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.295 8.024 4.480 1.00 0.00 H new ATOM 0 HB3 ASP A 9 2.948 6.424 5.105 1.00 0.00 H new ATOM 88 N SER A 10 6.447 5.110 5.170 1.00 0.00 N ATOM 89 CA SER A 10 6.791 3.694 5.207 1.00 0.00 C ATOM 90 C SER A 10 8.167 3.485 5.834 1.00 0.00 C ATOM 91 O SER A 10 8.359 2.586 6.653 1.00 0.00 O ATOM 92 CB SER A 10 6.767 3.105 3.795 1.00 0.00 C ATOM 93 OG SER A 10 6.890 1.693 3.829 1.00 0.00 O ATOM 0 H SER A 10 7.221 5.726 4.919 1.00 0.00 H new ATOM 0 HA SER A 10 6.050 3.181 5.820 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.836 3.380 3.299 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.580 3.530 3.206 1.00 0.00 H new ATOM 0 HG SER A 10 6.559 1.315 2.987 1.00 0.00 H new ATOM 99 N CYS A 11 9.121 4.323 5.444 1.00 0.00 N ATOM 100 CA CYS A 11 10.479 4.233 5.965 1.00 0.00 C ATOM 101 C CYS A 11 10.916 5.560 6.578 1.00 0.00 C ATOM 102 O CYS A 11 12.109 5.840 6.690 1.00 0.00 O ATOM 103 CB CYS A 11 11.449 3.828 4.853 1.00 0.00 C ATOM 104 SG CYS A 11 11.618 5.064 3.527 1.00 0.00 S ATOM 0 H CYS A 11 8.978 5.073 4.768 1.00 0.00 H new ATOM 0 HA CYS A 11 10.492 3.471 6.745 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.430 3.644 5.291 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.113 2.887 4.417 1.00 0.00 H new ATOM 0 HG CYS A 11 10.442 5.361 3.058 1.00 0.00 H new ATOM 109 N GLU A 12 9.941 6.374 6.972 1.00 0.00 N ATOM 110 CA GLU A 12 10.226 7.672 7.572 1.00 0.00 C ATOM 111 C GLU A 12 11.387 8.359 6.858 1.00 0.00 C ATOM 112 O GLU A 12 12.375 8.744 7.483 1.00 0.00 O ATOM 113 CB GLU A 12 10.551 7.511 9.059 1.00 0.00 C ATOM 114 CG GLU A 12 9.358 7.091 9.901 1.00 0.00 C ATOM 115 CD GLU A 12 9.061 8.068 11.021 1.00 0.00 C ATOM 116 OE1 GLU A 12 10.020 8.655 11.565 1.00 0.00 O ATOM 117 OE2 GLU A 12 7.871 8.246 11.355 1.00 0.00 O ATOM 0 H GLU A 12 8.948 6.157 6.886 1.00 0.00 H new ATOM 0 HA GLU A 12 9.338 8.295 7.467 1.00 0.00 H new ATOM 0 HB2 GLU A 12 11.343 6.770 9.171 1.00 0.00 H new ATOM 0 HB3 GLU A 12 10.941 8.454 9.441 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.480 7.000 9.261 1.00 0.00 H new ATOM 0 HG3 GLU A 12 9.547 6.105 10.325 1.00 0.00 H new ATOM 124 N LYS A 13 11.260 8.508 5.544 1.00 0.00 N ATOM 125 CA LYS A 13 12.296 9.149 4.743 1.00 0.00 C ATOM 126 C LYS A 13 11.680 10.036 3.666 1.00 0.00 C ATOM 127 O LYS A 13 10.674 9.678 3.053 1.00 0.00 O ATOM 128 CB LYS A 13 13.195 8.093 4.096 1.00 0.00 C ATOM 129 CG LYS A 13 13.864 7.167 5.097 1.00 0.00 C ATOM 130 CD LYS A 13 15.364 7.088 4.867 1.00 0.00 C ATOM 131 CE LYS A 13 16.123 6.971 6.180 1.00 0.00 C ATOM 132 NZ LYS A 13 17.205 7.989 6.287 1.00 0.00 N ATOM 0 H LYS A 13 10.449 8.193 5.011 1.00 0.00 H new ATOM 0 HA LYS A 13 12.897 9.774 5.404 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.601 7.497 3.403 1.00 0.00 H new ATOM 0 HB3 LYS A 13 13.963 8.594 3.507 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.668 7.521 6.109 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.430 6.170 5.019 1.00 0.00 H new ATOM 0 HD2 LYS A 13 15.592 6.229 4.236 1.00 0.00 H new ATOM 0 HD3 LYS A 13 15.698 7.976 4.330 1.00 0.00 H new ATOM 0 HE2 LYS A 13 15.429 7.089 7.012 1.00 0.00 H new ATOM 0 HE3 LYS A 13 16.554 5.973 6.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 17.699 7.877 7.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 17.881 7.860 5.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 16.792 8.942 6.233 1.00 0.00 H new ATOM 146 N TYR A 14 12.290 11.195 3.440 1.00 0.00 N ATOM 147 CA TYR A 14 11.801 12.134 2.438 1.00 0.00 C ATOM 148 C TYR A 14 11.885 11.530 1.039 1.00 0.00 C ATOM 149 O TYR A 14 12.861 10.860 0.698 1.00 0.00 O ATOM 150 CB TYR A 14 12.603 13.435 2.493 1.00 0.00 C ATOM 151 CG TYR A 14 12.069 14.514 1.579 1.00 0.00 C ATOM 152 CD1 TYR A 14 10.751 14.944 1.674 1.00 0.00 C ATOM 153 CD2 TYR A 14 12.883 15.103 0.618 1.00 0.00 C ATOM 154 CE1 TYR A 14 10.259 15.929 0.840 1.00 0.00 C ATOM 155 CE2 TYR A 14 12.400 16.090 -0.219 1.00 0.00 C ATOM 156 CZ TYR A 14 11.087 16.500 -0.104 1.00 0.00 C ATOM 157 OH TYR A 14 10.602 17.482 -0.937 1.00 0.00 O ATOM 0 H TYR A 14 13.124 11.506 3.938 1.00 0.00 H new ATOM 0 HA TYR A 14 10.756 12.350 2.659 1.00 0.00 H new ATOM 0 HB2 TYR A 14 12.606 13.807 3.518 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.639 13.225 2.227 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.100 14.500 2.413 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.910 14.783 0.524 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.232 16.250 0.927 1.00 0.00 H new ATOM 0 HE2 TYR A 14 13.046 16.538 -0.959 1.00 0.00 H new ATOM 0 HH TYR A 14 11.314 17.778 -1.542 1.00 0.00 H new ATOM 167 N ILE A 15 10.857 11.773 0.234 1.00 0.00 N ATOM 168 CA ILE A 15 10.815 11.256 -1.128 1.00 0.00 C ATOM 169 C ILE A 15 11.320 12.293 -2.126 1.00 0.00 C ATOM 170 O ILE A 15 10.704 13.343 -2.313 1.00 0.00 O ATOM 171 CB ILE A 15 9.388 10.831 -1.525 1.00 0.00 C ATOM 172 CG1 ILE A 15 8.732 10.046 -0.387 1.00 0.00 C ATOM 173 CG2 ILE A 15 9.419 10.001 -2.800 1.00 0.00 C ATOM 174 CD1 ILE A 15 7.224 10.161 -0.366 1.00 0.00 C ATOM 0 H ILE A 15 10.042 12.325 0.501 1.00 0.00 H new ATOM 0 HA ILE A 15 11.467 10.383 -1.154 1.00 0.00 H new ATOM 0 HB ILE A 15 8.796 11.727 -1.712 1.00 0.00 H new ATOM 0 HG12 ILE A 15 9.007 8.995 -0.475 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.129 10.400 0.564 1.00 0.00 H new ATOM 0 HG21 ILE A 15 8.404 9.708 -3.068 1.00 0.00 H new ATOM 0 HG22 ILE A 15 9.852 10.591 -3.608 1.00 0.00 H new ATOM 0 HG23 ILE A 15 10.024 9.109 -2.639 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.826 9.580 0.466 1.00 0.00 H new ATOM 0 HD12 ILE A 15 6.940 11.207 -0.247 1.00 0.00 H new ATOM 0 HD13 ILE A 15 6.817 9.779 -1.302 1.00 0.00 H new ATOM 186 N THR A 16 12.445 11.992 -2.766 1.00 0.00 N ATOM 187 CA THR A 16 13.033 12.897 -3.745 1.00 0.00 C ATOM 188 C THR A 16 12.468 12.642 -5.138 1.00 0.00 C ATOM 189 O THR A 16 13.063 11.922 -5.938 1.00 0.00 O ATOM 190 CB THR A 16 14.566 12.754 -3.792 1.00 0.00 C ATOM 191 OG1 THR A 16 14.923 11.440 -4.234 1.00 0.00 O ATOM 192 CG2 THR A 16 15.176 13.017 -2.423 1.00 0.00 C ATOM 0 H THR A 16 12.968 11.128 -2.624 1.00 0.00 H new ATOM 0 HA THR A 16 12.779 13.910 -3.432 1.00 0.00 H new ATOM 0 HB THR A 16 14.956 13.491 -4.494 1.00 0.00 H new ATOM 0 HG1 THR A 16 14.281 11.136 -4.909 1.00 0.00 H new ATOM 0 HG21 THR A 16 16.259 12.910 -2.481 1.00 0.00 H new ATOM 0 HG22 THR A 16 14.928 14.029 -2.102 1.00 0.00 H new ATOM 0 HG23 THR A 16 14.779 12.301 -1.704 1.00 0.00 H new ATOM 200 N GLY A 17 11.315 13.240 -5.422 1.00 0.00 N ATOM 201 CA GLY A 17 10.689 13.066 -6.720 1.00 0.00 C ATOM 202 C GLY A 17 9.197 12.818 -6.615 1.00 0.00 C ATOM 203 O GLY A 17 8.520 13.414 -5.777 1.00 0.00 O ATOM 0 H GLY A 17 10.803 13.842 -4.777 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.865 13.954 -7.327 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.158 12.229 -7.237 1.00 0.00 H new ATOM 207 N ARG A 18 8.683 11.940 -7.470 1.00 0.00 N ATOM 208 CA ARG A 18 7.261 11.618 -7.472 1.00 0.00 C ATOM 209 C ARG A 18 6.906 10.718 -6.292 1.00 0.00 C ATOM 210 O ARG A 18 7.625 9.768 -5.983 1.00 0.00 O ATOM 211 CB ARG A 18 6.873 10.933 -8.784 1.00 0.00 C ATOM 212 CG ARG A 18 7.067 11.811 -10.009 1.00 0.00 C ATOM 213 CD ARG A 18 7.422 10.985 -11.236 1.00 0.00 C ATOM 214 NE ARG A 18 7.801 11.823 -12.370 1.00 0.00 N ATOM 215 CZ ARG A 18 7.748 11.418 -13.634 1.00 0.00 C ATOM 216 NH1 ARG A 18 7.334 10.192 -13.923 1.00 0.00 N ATOM 217 NH2 ARG A 18 8.109 12.240 -14.611 1.00 0.00 N ATOM 0 H ARG A 18 9.230 11.439 -8.170 1.00 0.00 H new ATOM 0 HA ARG A 18 6.703 12.550 -7.378 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.466 10.026 -8.900 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.829 10.626 -8.729 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.155 12.376 -10.201 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.857 12.537 -9.816 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.243 10.311 -10.993 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.570 10.364 -11.513 1.00 0.00 H new ATOM 0 HE ARG A 18 8.124 12.772 -12.181 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.055 9.558 -13.174 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.294 9.883 -14.894 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.428 13.184 -14.392 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.068 11.928 -15.581 1.00 0.00 H new ATOM 231 N VAL A 19 5.791 11.024 -5.635 1.00 0.00 N ATOM 232 CA VAL A 19 5.340 10.244 -4.489 1.00 0.00 C ATOM 233 C VAL A 19 4.016 9.548 -4.786 1.00 0.00 C ATOM 234 O VAL A 19 3.143 10.107 -5.450 1.00 0.00 O ATOM 235 CB VAL A 19 5.174 11.127 -3.239 1.00 0.00 C ATOM 236 CG1 VAL A 19 6.289 12.159 -3.161 1.00 0.00 C ATOM 237 CG2 VAL A 19 3.810 11.803 -3.241 1.00 0.00 C ATOM 0 H VAL A 19 5.184 11.807 -5.877 1.00 0.00 H new ATOM 0 HA VAL A 19 6.107 9.494 -4.295 1.00 0.00 H new ATOM 0 HB VAL A 19 5.238 10.491 -2.356 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.154 12.774 -2.271 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.252 11.651 -3.109 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.261 12.793 -4.047 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.710 12.423 -2.350 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.714 12.427 -4.130 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.028 11.044 -3.244 1.00 0.00 H new ATOM 247 N LEU A 20 3.874 8.324 -4.290 1.00 0.00 N ATOM 248 CA LEU A 20 2.656 7.549 -4.501 1.00 0.00 C ATOM 249 C LEU A 20 1.548 8.009 -3.558 1.00 0.00 C ATOM 250 O LEU A 20 1.596 7.749 -2.356 1.00 0.00 O ATOM 251 CB LEU A 20 2.933 6.059 -4.293 1.00 0.00 C ATOM 252 CG LEU A 20 3.589 5.328 -5.464 1.00 0.00 C ATOM 253 CD1 LEU A 20 4.414 4.153 -4.965 1.00 0.00 C ATOM 254 CD2 LEU A 20 2.536 4.860 -6.458 1.00 0.00 C ATOM 0 H LEU A 20 4.587 7.847 -3.739 1.00 0.00 H new ATOM 0 HA LEU A 20 2.325 7.710 -5.527 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.572 5.948 -3.417 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.990 5.563 -4.064 1.00 0.00 H new ATOM 0 HG LEU A 20 4.256 6.023 -5.973 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.873 3.645 -5.813 1.00 0.00 H new ATOM 0 HD12 LEU A 20 5.193 4.514 -4.293 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.768 3.456 -4.431 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.021 4.342 -7.285 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.843 4.181 -5.961 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.989 5.721 -6.841 1.00 0.00 H new ATOM 266 N GLU A 21 0.551 8.691 -4.113 1.00 0.00 N ATOM 267 CA GLU A 21 -0.569 9.186 -3.321 1.00 0.00 C ATOM 268 C GLU A 21 -1.725 8.190 -3.333 1.00 0.00 C ATOM 269 O GLU A 21 -2.320 7.925 -4.377 1.00 0.00 O ATOM 270 CB GLU A 21 -1.042 10.539 -3.855 1.00 0.00 C ATOM 271 CG GLU A 21 -1.486 10.499 -5.307 1.00 0.00 C ATOM 272 CD GLU A 21 -2.986 10.657 -5.463 1.00 0.00 C ATOM 273 OE1 GLU A 21 -3.627 11.185 -4.530 1.00 0.00 O ATOM 274 OE2 GLU A 21 -3.520 10.252 -6.517 1.00 0.00 O ATOM 0 H GLU A 21 0.496 8.913 -5.107 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.228 9.309 -2.293 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -1.870 10.893 -3.241 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.234 11.264 -3.751 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.982 11.292 -5.859 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.176 9.554 -5.752 1.00 0.00 H new ATOM 281 N ALA A 22 -2.037 7.640 -2.164 1.00 0.00 N ATOM 282 CA ALA A 22 -3.122 6.675 -2.039 1.00 0.00 C ATOM 283 C ALA A 22 -4.069 7.058 -0.907 1.00 0.00 C ATOM 284 O ALA A 22 -3.823 6.741 0.256 1.00 0.00 O ATOM 285 CB ALA A 22 -2.562 5.278 -1.811 1.00 0.00 C ATOM 0 H ALA A 22 -1.553 7.846 -1.290 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.689 6.680 -2.970 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.383 4.567 -1.719 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.931 4.997 -2.654 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.970 5.268 -0.896 1.00 0.00 H new ATOM 291 N GLY A 23 -5.155 7.741 -1.256 1.00 0.00 N ATOM 292 CA GLY A 23 -6.123 8.157 -0.257 1.00 0.00 C ATOM 293 C GLY A 23 -5.769 9.489 0.374 1.00 0.00 C ATOM 294 O GLY A 23 -6.439 10.493 0.134 1.00 0.00 O ATOM 0 H GLY A 23 -5.382 8.014 -2.212 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.108 8.227 -0.718 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.188 7.396 0.521 1.00 0.00 H new ATOM 298 N GLU A 24 -4.715 9.498 1.183 1.00 0.00 N ATOM 299 CA GLU A 24 -4.276 10.717 1.852 1.00 0.00 C ATOM 300 C GLU A 24 -2.888 10.536 2.458 1.00 0.00 C ATOM 301 O GLU A 24 -2.525 11.212 3.421 1.00 0.00 O ATOM 302 CB GLU A 24 -5.273 11.114 2.943 1.00 0.00 C ATOM 303 CG GLU A 24 -5.422 10.072 4.039 1.00 0.00 C ATOM 304 CD GLU A 24 -6.417 10.486 5.106 1.00 0.00 C ATOM 305 OE1 GLU A 24 -7.532 10.916 4.744 1.00 0.00 O ATOM 306 OE2 GLU A 24 -6.079 10.381 6.304 1.00 0.00 O ATOM 0 H GLU A 24 -4.149 8.675 1.391 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.227 11.512 1.107 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.954 12.056 3.390 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.247 11.291 2.487 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -5.741 9.128 3.597 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -4.451 9.895 4.502 1.00 0.00 H new ATOM 313 N LYS A 25 -2.115 9.618 1.888 1.00 0.00 N ATOM 314 CA LYS A 25 -0.766 9.346 2.369 1.00 0.00 C ATOM 315 C LYS A 25 0.241 9.398 1.225 1.00 0.00 C ATOM 316 O LYS A 25 -0.129 9.594 0.067 1.00 0.00 O ATOM 317 CB LYS A 25 -0.711 7.976 3.049 1.00 0.00 C ATOM 318 CG LYS A 25 -1.522 7.900 4.331 1.00 0.00 C ATOM 319 CD LYS A 25 -0.625 7.838 5.556 1.00 0.00 C ATOM 320 CE LYS A 25 -1.152 8.718 6.679 1.00 0.00 C ATOM 321 NZ LYS A 25 -0.353 9.966 6.828 1.00 0.00 N ATOM 0 H LYS A 25 -2.400 9.049 1.091 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.504 10.116 3.095 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.075 7.220 2.353 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.328 7.731 3.271 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.175 8.770 4.401 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.164 7.020 4.304 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.553 6.807 5.903 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.383 8.155 5.287 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.193 8.975 6.481 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.134 8.161 7.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.744 10.538 7.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.635 9.722 7.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.391 10.510 5.943 1.00 0.00 H new ATOM 335 N HIS A 26 1.516 9.221 1.556 1.00 0.00 N ATOM 336 CA HIS A 26 2.577 9.245 0.555 1.00 0.00 C ATOM 337 C HIS A 26 3.627 8.178 0.849 1.00 0.00 C ATOM 338 O HIS A 26 3.979 7.942 2.005 1.00 0.00 O ATOM 339 CB HIS A 26 3.233 10.625 0.511 1.00 0.00 C ATOM 340 CG HIS A 26 2.253 11.757 0.550 1.00 0.00 C ATOM 341 ND1 HIS A 26 1.229 12.071 -0.278 1.00 0.00 N flip ATOM 342 CD2 HIS A 26 2.262 12.727 1.530 1.00 0.00 C flip ATOM 343 CE1 HIS A 26 0.644 13.212 0.211 1.00 0.00 C flip ATOM 344 NE2 HIS A 26 1.286 13.588 1.303 1.00 0.00 N flip ATOM 0 H HIS A 26 1.840 9.059 2.510 1.00 0.00 H new ATOM 0 HA HIS A 26 2.131 9.031 -0.416 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.918 10.719 1.354 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.831 10.705 -0.397 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.958 12.775 2.354 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.203 13.720 -0.226 1.00 0.00 H new ATOM 0 HE2 HIS A 26 1.066 14.404 1.874 1.00 0.00 H new ATOM 352 N TYR A 27 4.122 7.537 -0.203 1.00 0.00 N ATOM 353 CA TYR A 27 5.129 6.493 -0.057 1.00 0.00 C ATOM 354 C TYR A 27 6.118 6.523 -1.218 1.00 0.00 C ATOM 355 O TYR A 27 5.831 7.079 -2.279 1.00 0.00 O ATOM 356 CB TYR A 27 4.462 5.119 0.024 1.00 0.00 C ATOM 357 CG TYR A 27 3.305 5.064 0.996 1.00 0.00 C ATOM 358 CD1 TYR A 27 3.521 4.859 2.353 1.00 0.00 C ATOM 359 CD2 TYR A 27 1.996 5.216 0.557 1.00 0.00 C ATOM 360 CE1 TYR A 27 2.467 4.807 3.245 1.00 0.00 C ATOM 361 CE2 TYR A 27 0.936 5.168 1.441 1.00 0.00 C ATOM 362 CZ TYR A 27 1.176 4.963 2.784 1.00 0.00 C ATOM 363 OH TYR A 27 0.123 4.912 3.668 1.00 0.00 O ATOM 0 H TYR A 27 3.843 7.722 -1.166 1.00 0.00 H new ATOM 0 HA TYR A 27 5.676 6.679 0.867 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.106 4.838 -0.967 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.207 4.379 0.317 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.531 4.738 2.717 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.804 5.374 -0.494 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.653 4.645 4.297 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.076 5.290 1.083 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.718 5.041 3.182 1.00 0.00 H new ATOM 373 N HIS A 28 7.284 5.920 -1.011 1.00 0.00 N ATOM 374 CA HIS A 28 8.316 5.876 -2.040 1.00 0.00 C ATOM 375 C HIS A 28 7.826 5.115 -3.269 1.00 0.00 C ATOM 376 O HIS A 28 6.861 4.352 -3.212 1.00 0.00 O ATOM 377 CB HIS A 28 9.585 5.221 -1.493 1.00 0.00 C ATOM 378 CG HIS A 28 10.578 6.201 -0.949 1.00 0.00 C ATOM 379 ND1 HIS A 28 11.064 6.143 0.340 1.00 0.00 N ATOM 380 CD2 HIS A 28 11.178 7.267 -1.529 1.00 0.00 C ATOM 381 CE1 HIS A 28 11.919 7.132 0.530 1.00 0.00 C ATOM 382 NE2 HIS A 28 12.007 7.829 -0.589 1.00 0.00 N ATOM 0 H HIS A 28 7.538 5.455 -0.139 1.00 0.00 H new ATOM 0 HA HIS A 28 8.543 6.900 -2.335 1.00 0.00 H new ATOM 0 HB2 HIS A 28 9.311 4.519 -0.706 1.00 0.00 H new ATOM 0 HB3 HIS A 28 10.056 4.642 -2.287 1.00 0.00 H new ATOM 0 HD2 HIS A 28 11.032 7.611 -2.542 1.00 0.00 H new ATOM 0 HE1 HIS A 28 12.455 7.336 1.445 1.00 0.00 H new ATOM 0 HE2 HIS A 28 12.595 8.650 -0.732 1.00 0.00 H new ATOM 390 N PRO A 29 8.505 5.326 -4.406 1.00 0.00 N ATOM 391 CA PRO A 29 8.156 4.669 -5.669 1.00 0.00 C ATOM 392 C PRO A 29 8.461 3.175 -5.650 1.00 0.00 C ATOM 393 O PRO A 29 8.292 2.484 -6.654 1.00 0.00 O ATOM 394 CB PRO A 29 9.040 5.382 -6.695 1.00 0.00 C ATOM 395 CG PRO A 29 10.202 5.885 -5.910 1.00 0.00 C ATOM 396 CD PRO A 29 9.665 6.221 -4.546 1.00 0.00 C ATOM 0 HA PRO A 29 7.089 4.738 -5.883 1.00 0.00 H new ATOM 0 HB2 PRO A 29 9.360 4.701 -7.483 1.00 0.00 H new ATOM 0 HB3 PRO A 29 8.505 6.200 -7.178 1.00 0.00 H new ATOM 0 HG2 PRO A 29 10.986 5.130 -5.846 1.00 0.00 H new ATOM 0 HG3 PRO A 29 10.642 6.763 -6.383 1.00 0.00 H new ATOM 0 HD2 PRO A 29 10.406 6.043 -3.767 1.00 0.00 H new ATOM 0 HD3 PRO A 29 9.375 7.269 -4.476 1.00 0.00 H new ATOM 404 N SER A 30 8.910 2.682 -4.500 1.00 0.00 N ATOM 405 CA SER A 30 9.242 1.270 -4.350 1.00 0.00 C ATOM 406 C SER A 30 8.675 0.714 -3.048 1.00 0.00 C ATOM 407 O SER A 30 8.240 -0.436 -2.987 1.00 0.00 O ATOM 408 CB SER A 30 10.759 1.074 -4.385 1.00 0.00 C ATOM 409 OG SER A 30 11.345 1.413 -3.140 1.00 0.00 O ATOM 0 H SER A 30 9.052 3.240 -3.658 1.00 0.00 H new ATOM 0 HA SER A 30 8.794 0.727 -5.182 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.989 0.037 -4.629 1.00 0.00 H new ATOM 0 HB3 SER A 30 11.191 1.690 -5.174 1.00 0.00 H new ATOM 0 HG SER A 30 12.314 1.278 -3.187 1.00 0.00 H new ATOM 415 N CYS A 31 8.685 1.539 -2.006 1.00 0.00 N ATOM 416 CA CYS A 31 8.173 1.132 -0.703 1.00 0.00 C ATOM 417 C CYS A 31 6.726 0.660 -0.810 1.00 0.00 C ATOM 418 O CYS A 31 6.370 -0.405 -0.305 1.00 0.00 O ATOM 419 CB CYS A 31 8.270 2.291 0.291 1.00 0.00 C ATOM 420 SG CYS A 31 9.954 2.594 0.917 1.00 0.00 S ATOM 0 H CYS A 31 9.042 2.494 -2.039 1.00 0.00 H new ATOM 0 HA CYS A 31 8.782 0.302 -0.345 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.903 3.199 -0.188 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.611 2.088 1.135 1.00 0.00 H new ATOM 0 HG CYS A 31 9.890 3.272 2.024 1.00 0.00 H new ATOM 425 N ALA A 32 5.896 1.459 -1.472 1.00 0.00 N ATOM 426 CA ALA A 32 4.489 1.122 -1.648 1.00 0.00 C ATOM 427 C ALA A 32 4.295 0.166 -2.820 1.00 0.00 C ATOM 428 O ALA A 32 4.344 0.573 -3.981 1.00 0.00 O ATOM 429 CB ALA A 32 3.665 2.385 -1.854 1.00 0.00 C ATOM 0 H ALA A 32 6.174 2.344 -1.895 1.00 0.00 H new ATOM 0 HA ALA A 32 4.146 0.620 -0.743 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.616 2.118 -1.984 1.00 0.00 H new ATOM 0 HB2 ALA A 32 3.769 3.033 -0.984 1.00 0.00 H new ATOM 0 HB3 ALA A 32 4.019 2.909 -2.742 1.00 0.00 H new ATOM 435 N LEU A 33 4.077 -1.107 -2.509 1.00 0.00 N ATOM 436 CA LEU A 33 3.877 -2.123 -3.537 1.00 0.00 C ATOM 437 C LEU A 33 2.574 -2.882 -3.306 1.00 0.00 C ATOM 438 O LEU A 33 2.232 -3.218 -2.172 1.00 0.00 O ATOM 439 CB LEU A 33 5.054 -3.099 -3.552 1.00 0.00 C ATOM 440 CG LEU A 33 6.447 -2.471 -3.588 1.00 0.00 C ATOM 441 CD1 LEU A 33 7.520 -3.546 -3.508 1.00 0.00 C ATOM 442 CD2 LEU A 33 6.622 -1.632 -4.845 1.00 0.00 C ATOM 0 H LEU A 33 4.034 -1.460 -1.553 1.00 0.00 H new ATOM 0 HA LEU A 33 3.817 -1.621 -4.503 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.986 -3.732 -2.668 1.00 0.00 H new ATOM 0 HB3 LEU A 33 4.949 -3.750 -4.420 1.00 0.00 H new ATOM 0 HG LEU A 33 6.552 -1.817 -2.722 1.00 0.00 H new ATOM 0 HD11 LEU A 33 8.505 -3.080 -3.535 1.00 0.00 H new ATOM 0 HD12 LEU A 33 7.408 -4.104 -2.578 1.00 0.00 H new ATOM 0 HD13 LEU A 33 7.417 -4.226 -4.353 1.00 0.00 H new ATOM 0 HD21 LEU A 33 7.620 -1.193 -4.853 1.00 0.00 H new ATOM 0 HD22 LEU A 33 6.496 -2.264 -5.724 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.876 -0.838 -4.859 1.00 0.00 H new ATOM 454 N CYS A 34 1.852 -3.151 -4.388 1.00 0.00 N ATOM 455 CA CYS A 34 0.588 -3.873 -4.305 1.00 0.00 C ATOM 456 C CYS A 34 0.740 -5.142 -3.473 1.00 0.00 C ATOM 457 O CYS A 34 1.448 -6.071 -3.861 1.00 0.00 O ATOM 458 CB CYS A 34 0.085 -4.225 -5.706 1.00 0.00 C ATOM 459 SG CYS A 34 -1.308 -5.400 -5.723 1.00 0.00 S ATOM 0 H CYS A 34 2.121 -2.880 -5.334 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.140 -3.225 -3.817 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.220 -3.309 -6.212 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.909 -4.647 -6.281 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.374 -4.816 -5.261 1.00 0.00 H new ATOM 464 N VAL A 35 0.070 -5.175 -2.325 1.00 0.00 N ATOM 465 CA VAL A 35 0.129 -6.330 -1.438 1.00 0.00 C ATOM 466 C VAL A 35 -0.116 -7.625 -2.204 1.00 0.00 C ATOM 467 O VAL A 35 0.535 -8.639 -1.953 1.00 0.00 O ATOM 468 CB VAL A 35 -0.904 -6.217 -0.300 1.00 0.00 C ATOM 469 CG1 VAL A 35 -0.674 -4.948 0.506 1.00 0.00 C ATOM 470 CG2 VAL A 35 -2.318 -6.255 -0.859 1.00 0.00 C ATOM 0 H VAL A 35 -0.520 -4.414 -1.988 1.00 0.00 H new ATOM 0 HA VAL A 35 1.131 -6.349 -1.010 1.00 0.00 H new ATOM 0 HB VAL A 35 -0.779 -7.070 0.367 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -1.413 -4.885 1.305 1.00 0.00 H new ATOM 0 HG12 VAL A 35 0.327 -4.968 0.938 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -0.771 -4.080 -0.146 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -3.035 -6.174 -0.042 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.459 -5.423 -1.549 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -2.475 -7.195 -1.388 1.00 0.00 H new ATOM 480 N ARG A 36 -1.057 -7.583 -3.141 1.00 0.00 N ATOM 481 CA ARG A 36 -1.388 -8.753 -3.945 1.00 0.00 C ATOM 482 C ARG A 36 -0.175 -9.229 -4.738 1.00 0.00 C ATOM 483 O ARG A 36 0.428 -10.254 -4.415 1.00 0.00 O ATOM 484 CB ARG A 36 -2.541 -8.434 -4.899 1.00 0.00 C ATOM 485 CG ARG A 36 -3.175 -9.666 -5.523 1.00 0.00 C ATOM 486 CD ARG A 36 -4.584 -9.893 -4.998 1.00 0.00 C ATOM 487 NE ARG A 36 -5.059 -11.247 -5.274 1.00 0.00 N ATOM 488 CZ ARG A 36 -4.641 -12.321 -4.614 1.00 0.00 C ATOM 489 NH1 ARG A 36 -3.745 -12.200 -3.644 1.00 0.00 N ATOM 490 NH2 ARG A 36 -5.121 -13.519 -4.923 1.00 0.00 N ATOM 0 H ARG A 36 -1.604 -6.751 -3.362 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.695 -9.551 -3.269 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.306 -7.877 -4.357 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.175 -7.783 -5.693 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.203 -9.553 -6.607 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.561 -10.541 -5.310 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.604 -9.714 -3.923 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.262 -9.171 -5.454 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.749 -11.374 -6.014 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.375 -11.280 -3.403 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.426 -13.026 -3.139 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.811 -13.615 -5.668 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.800 -14.344 -4.416 1.00 0.00 H new ATOM 504 N CYS A 37 0.179 -8.479 -5.776 1.00 0.00 N ATOM 505 CA CYS A 37 1.319 -8.824 -6.616 1.00 0.00 C ATOM 506 C CYS A 37 2.579 -8.104 -6.144 1.00 0.00 C ATOM 507 O CYS A 37 3.634 -8.717 -5.985 1.00 0.00 O ATOM 508 CB CYS A 37 1.031 -8.467 -8.076 1.00 0.00 C ATOM 509 SG CYS A 37 0.738 -6.692 -8.363 1.00 0.00 S ATOM 0 H CYS A 37 -0.308 -7.627 -6.056 1.00 0.00 H new ATOM 0 HA CYS A 37 1.484 -9.899 -6.538 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.871 -8.790 -8.690 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.158 -9.027 -8.411 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.023 -6.220 -7.421 1.00 0.00 H new ATOM 514 N GLY A 38 2.461 -6.798 -5.923 1.00 0.00 N ATOM 515 CA GLY A 38 3.597 -6.016 -5.472 1.00 0.00 C ATOM 516 C GLY A 38 4.289 -5.291 -6.608 1.00 0.00 C ATOM 517 O GLY A 38 5.512 -5.148 -6.608 1.00 0.00 O ATOM 0 H GLY A 38 1.599 -6.268 -6.048 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.263 -5.289 -4.731 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.312 -6.672 -4.975 1.00 0.00 H new ATOM 521 N GLN A 39 3.506 -4.832 -7.580 1.00 0.00 N ATOM 522 CA GLN A 39 4.053 -4.120 -8.729 1.00 0.00 C ATOM 523 C GLN A 39 3.888 -2.613 -8.563 1.00 0.00 C ATOM 524 O GLN A 39 2.779 -2.119 -8.357 1.00 0.00 O ATOM 525 CB GLN A 39 3.367 -4.582 -10.016 1.00 0.00 C ATOM 526 CG GLN A 39 3.690 -6.018 -10.395 1.00 0.00 C ATOM 527 CD GLN A 39 5.178 -6.260 -10.552 1.00 0.00 C ATOM 528 OE1 GLN A 39 5.827 -5.669 -11.416 1.00 0.00 O ATOM 529 NE2 GLN A 39 5.728 -7.132 -9.715 1.00 0.00 N ATOM 0 H GLN A 39 2.492 -4.941 -7.594 1.00 0.00 H new ATOM 0 HA GLN A 39 5.117 -4.346 -8.792 1.00 0.00 H new ATOM 0 HB2 GLN A 39 2.288 -4.479 -9.900 1.00 0.00 H new ATOM 0 HB3 GLN A 39 3.664 -3.924 -10.833 1.00 0.00 H new ATOM 0 HG2 GLN A 39 3.295 -6.689 -9.632 1.00 0.00 H new ATOM 0 HG3 GLN A 39 3.185 -6.266 -11.329 1.00 0.00 H new ATOM 0 HE21 GLN A 39 5.153 -7.599 -9.014 1.00 0.00 H new ATOM 0 HE22 GLN A 39 6.726 -7.335 -9.773 1.00 0.00 H new ATOM 538 N MET A 40 4.997 -1.887 -8.654 1.00 0.00 N ATOM 539 CA MET A 40 4.974 -0.436 -8.516 1.00 0.00 C ATOM 540 C MET A 40 3.871 0.175 -9.374 1.00 0.00 C ATOM 541 O MET A 40 3.285 -0.499 -10.221 1.00 0.00 O ATOM 542 CB MET A 40 6.329 0.157 -8.908 1.00 0.00 C ATOM 543 CG MET A 40 7.448 -0.192 -7.941 1.00 0.00 C ATOM 544 SD MET A 40 8.264 -1.746 -8.354 1.00 0.00 S ATOM 545 CE MET A 40 9.742 -1.147 -9.169 1.00 0.00 C ATOM 0 H MET A 40 5.923 -2.280 -8.823 1.00 0.00 H new ATOM 0 HA MET A 40 4.770 -0.199 -7.472 1.00 0.00 H new ATOM 0 HB2 MET A 40 6.597 -0.197 -9.904 1.00 0.00 H new ATOM 0 HB3 MET A 40 6.238 1.241 -8.969 1.00 0.00 H new ATOM 0 HG2 MET A 40 8.185 0.611 -7.939 1.00 0.00 H new ATOM 0 HG3 MET A 40 7.043 -0.256 -6.931 1.00 0.00 H new ATOM 0 HE1 MET A 40 10.352 -1.993 -9.484 1.00 0.00 H new ATOM 0 HE2 MET A 40 9.462 -0.557 -10.042 1.00 0.00 H new ATOM 0 HE3 MET A 40 10.312 -0.526 -8.478 1.00 0.00 H new ATOM 555 N PHE A 41 3.594 1.455 -9.150 1.00 0.00 N ATOM 556 CA PHE A 41 2.560 2.156 -9.902 1.00 0.00 C ATOM 557 C PHE A 41 3.116 3.429 -10.534 1.00 0.00 C ATOM 558 O PHE A 41 4.319 3.682 -10.490 1.00 0.00 O ATOM 559 CB PHE A 41 1.380 2.500 -8.990 1.00 0.00 C ATOM 560 CG PHE A 41 1.022 1.399 -8.032 1.00 0.00 C ATOM 561 CD1 PHE A 41 1.910 1.009 -7.042 1.00 0.00 C ATOM 562 CD2 PHE A 41 -0.201 0.755 -8.123 1.00 0.00 C ATOM 563 CE1 PHE A 41 1.584 -0.003 -6.159 1.00 0.00 C ATOM 564 CE2 PHE A 41 -0.533 -0.257 -7.242 1.00 0.00 C ATOM 565 CZ PHE A 41 0.361 -0.638 -6.260 1.00 0.00 C ATOM 0 H PHE A 41 4.071 2.028 -8.454 1.00 0.00 H new ATOM 0 HA PHE A 41 2.215 1.496 -10.698 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.619 3.400 -8.424 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.511 2.732 -9.606 1.00 0.00 H new ATOM 0 HD1 PHE A 41 2.868 1.501 -6.960 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -0.903 1.047 -8.890 1.00 0.00 H new ATOM 0 HE1 PHE A 41 2.284 -0.297 -5.391 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -1.491 -0.750 -7.321 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.104 -1.431 -5.573 1.00 0.00 H new ATOM 575 N ALA A 42 2.230 4.226 -11.123 1.00 0.00 N ATOM 576 CA ALA A 42 2.630 5.472 -11.763 1.00 0.00 C ATOM 577 C ALA A 42 2.525 6.645 -10.795 1.00 0.00 C ATOM 578 O ALA A 42 2.328 6.455 -9.595 1.00 0.00 O ATOM 579 CB ALA A 42 1.781 5.728 -12.999 1.00 0.00 C ATOM 0 H ALA A 42 1.230 4.030 -11.170 1.00 0.00 H new ATOM 0 HA ALA A 42 3.673 5.377 -12.066 1.00 0.00 H new ATOM 0 HB1 ALA A 42 2.091 6.662 -13.467 1.00 0.00 H new ATOM 0 HB2 ALA A 42 1.911 4.908 -13.706 1.00 0.00 H new ATOM 0 HB3 ALA A 42 0.732 5.797 -12.712 1.00 0.00 H new ATOM 585 N GLU A 43 2.658 7.858 -11.324 1.00 0.00 N ATOM 586 CA GLU A 43 2.579 9.061 -10.504 1.00 0.00 C ATOM 587 C GLU A 43 1.177 9.662 -10.554 1.00 0.00 C ATOM 588 O GLU A 43 1.013 10.881 -10.592 1.00 0.00 O ATOM 589 CB GLU A 43 3.605 10.094 -10.975 1.00 0.00 C ATOM 590 CG GLU A 43 3.260 10.729 -12.311 1.00 0.00 C ATOM 591 CD GLU A 43 3.711 12.174 -12.404 1.00 0.00 C ATOM 592 OE1 GLU A 43 3.372 12.960 -11.494 1.00 0.00 O ATOM 593 OE2 GLU A 43 4.401 12.520 -13.386 1.00 0.00 O ATOM 0 H GLU A 43 2.821 8.033 -12.316 1.00 0.00 H new ATOM 0 HA GLU A 43 2.800 8.783 -9.474 1.00 0.00 H new ATOM 0 HB2 GLU A 43 3.692 10.877 -10.222 1.00 0.00 H new ATOM 0 HB3 GLU A 43 4.581 9.615 -11.051 1.00 0.00 H new ATOM 0 HG2 GLU A 43 3.725 10.155 -13.113 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.182 10.678 -12.466 1.00 0.00 H new ATOM 600 N GLY A 44 0.168 8.796 -10.554 1.00 0.00 N ATOM 601 CA GLY A 44 -1.207 9.259 -10.599 1.00 0.00 C ATOM 602 C GLY A 44 -2.172 8.169 -11.023 1.00 0.00 C ATOM 603 O GLY A 44 -3.063 8.404 -11.838 1.00 0.00 O ATOM 0 H GLY A 44 0.278 7.782 -10.524 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -1.494 9.632 -9.616 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -1.283 10.097 -11.292 1.00 0.00 H new ATOM 607 N GLU A 45 -1.993 6.974 -10.468 1.00 0.00 N ATOM 608 CA GLU A 45 -2.854 5.844 -10.795 1.00 0.00 C ATOM 609 C GLU A 45 -4.056 5.786 -9.856 1.00 0.00 C ATOM 610 O GLU A 45 -3.985 6.238 -8.714 1.00 0.00 O ATOM 611 CB GLU A 45 -2.067 4.535 -10.716 1.00 0.00 C ATOM 612 CG GLU A 45 -1.122 4.321 -11.887 1.00 0.00 C ATOM 613 CD GLU A 45 -1.807 4.492 -13.229 1.00 0.00 C ATOM 614 OE1 GLU A 45 -1.830 5.629 -13.744 1.00 0.00 O ATOM 615 OE2 GLU A 45 -2.320 3.487 -13.764 1.00 0.00 O ATOM 0 H GLU A 45 -1.260 6.764 -9.790 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.217 5.980 -11.814 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -1.493 4.521 -9.790 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.768 3.702 -10.669 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -0.294 5.026 -11.814 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.695 3.320 -11.826 1.00 0.00 H new ATOM 622 N GLU A 46 -5.157 5.226 -10.347 1.00 0.00 N ATOM 623 CA GLU A 46 -6.373 5.109 -9.552 1.00 0.00 C ATOM 624 C GLU A 46 -6.706 3.646 -9.277 1.00 0.00 C ATOM 625 O GLU A 46 -6.919 2.862 -10.202 1.00 0.00 O ATOM 626 CB GLU A 46 -7.545 5.783 -10.270 1.00 0.00 C ATOM 627 CG GLU A 46 -7.399 7.291 -10.389 1.00 0.00 C ATOM 628 CD GLU A 46 -8.441 7.907 -11.303 1.00 0.00 C ATOM 629 OE1 GLU A 46 -8.758 7.290 -12.341 1.00 0.00 O ATOM 630 OE2 GLU A 46 -8.938 9.006 -10.980 1.00 0.00 O ATOM 0 H GLU A 46 -5.232 4.847 -11.291 1.00 0.00 H new ATOM 0 HA GLU A 46 -6.202 5.610 -8.599 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.643 5.356 -11.268 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -8.467 5.557 -9.735 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -7.479 7.739 -9.399 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -6.404 7.527 -10.767 1.00 0.00 H new ATOM 637 N MET A 47 -6.747 3.285 -7.999 1.00 0.00 N ATOM 638 CA MET A 47 -7.054 1.916 -7.601 1.00 0.00 C ATOM 639 C MET A 47 -7.831 1.892 -6.288 1.00 0.00 C ATOM 640 O MET A 47 -7.998 2.922 -5.636 1.00 0.00 O ATOM 641 CB MET A 47 -5.766 1.102 -7.460 1.00 0.00 C ATOM 642 CG MET A 47 -4.784 1.688 -6.458 1.00 0.00 C ATOM 643 SD MET A 47 -4.020 3.212 -7.045 1.00 0.00 S ATOM 644 CE MET A 47 -2.293 2.877 -6.707 1.00 0.00 C ATOM 0 H MET A 47 -6.572 3.921 -7.221 1.00 0.00 H new ATOM 0 HA MET A 47 -7.675 1.469 -8.378 1.00 0.00 H new ATOM 0 HB2 MET A 47 -6.019 0.086 -7.157 1.00 0.00 H new ATOM 0 HB3 MET A 47 -5.281 1.033 -8.434 1.00 0.00 H new ATOM 0 HG2 MET A 47 -5.302 1.884 -5.519 1.00 0.00 H new ATOM 0 HG3 MET A 47 -4.006 0.954 -6.246 1.00 0.00 H new ATOM 0 HE1 MET A 47 -1.948 3.524 -5.900 1.00 0.00 H new ATOM 0 HE2 MET A 47 -2.176 1.834 -6.412 1.00 0.00 H new ATOM 0 HE3 MET A 47 -1.703 3.069 -7.603 1.00 0.00 H new ATOM 654 N TYR A 48 -8.303 0.710 -5.907 1.00 0.00 N ATOM 655 CA TYR A 48 -9.064 0.553 -4.674 1.00 0.00 C ATOM 656 C TYR A 48 -8.147 0.610 -3.456 1.00 0.00 C ATOM 657 O TYR A 48 -6.967 0.265 -3.536 1.00 0.00 O ATOM 658 CB TYR A 48 -9.831 -0.770 -4.688 1.00 0.00 C ATOM 659 CG TYR A 48 -10.720 -0.943 -5.898 1.00 0.00 C ATOM 660 CD1 TYR A 48 -10.218 -1.465 -7.084 1.00 0.00 C ATOM 661 CD2 TYR A 48 -12.061 -0.582 -5.857 1.00 0.00 C ATOM 662 CE1 TYR A 48 -11.027 -1.624 -8.193 1.00 0.00 C ATOM 663 CE2 TYR A 48 -12.877 -0.738 -6.961 1.00 0.00 C ATOM 664 CZ TYR A 48 -12.355 -1.259 -8.126 1.00 0.00 C ATOM 665 OH TYR A 48 -13.165 -1.415 -9.228 1.00 0.00 O ATOM 0 H TYR A 48 -8.172 -0.153 -6.435 1.00 0.00 H new ATOM 0 HA TYR A 48 -9.775 1.377 -4.609 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -9.118 -1.594 -4.651 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -10.441 -0.836 -3.787 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -9.178 -1.751 -7.140 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -12.473 -0.172 -4.946 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -10.621 -2.032 -9.107 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -13.918 -0.453 -6.912 1.00 0.00 H new ATOM 0 HH TYR A 48 -14.072 -1.111 -9.013 1.00 0.00 H new ATOM 675 N LEU A 49 -8.697 1.045 -2.328 1.00 0.00 N ATOM 676 CA LEU A 49 -7.930 1.147 -1.092 1.00 0.00 C ATOM 677 C LEU A 49 -8.736 0.624 0.093 1.00 0.00 C ATOM 678 O LEU A 49 -9.786 1.170 0.430 1.00 0.00 O ATOM 679 CB LEU A 49 -7.518 2.599 -0.842 1.00 0.00 C ATOM 680 CG LEU A 49 -6.059 2.944 -1.145 1.00 0.00 C ATOM 681 CD1 LEU A 49 -5.880 3.257 -2.622 1.00 0.00 C ATOM 682 CD2 LEU A 49 -5.599 4.115 -0.290 1.00 0.00 C ATOM 0 H LEU A 49 -9.672 1.333 -2.244 1.00 0.00 H new ATOM 0 HA LEU A 49 -7.034 0.535 -1.198 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -8.156 3.246 -1.444 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -7.718 2.838 0.203 1.00 0.00 H new ATOM 0 HG LEU A 49 -5.443 2.078 -0.901 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -4.836 3.500 -2.818 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -6.168 2.389 -3.215 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -6.507 4.106 -2.893 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -4.559 4.346 -0.519 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -6.219 4.986 -0.502 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -5.689 3.853 0.764 1.00 0.00 H new ATOM 694 N GLN A 50 -8.235 -0.434 0.722 1.00 0.00 N ATOM 695 CA GLN A 50 -8.908 -1.028 1.871 1.00 0.00 C ATOM 696 C GLN A 50 -8.123 -0.775 3.153 1.00 0.00 C ATOM 697 O GLN A 50 -6.972 -1.192 3.281 1.00 0.00 O ATOM 698 CB GLN A 50 -9.091 -2.532 1.659 1.00 0.00 C ATOM 699 CG GLN A 50 -10.051 -3.174 2.648 1.00 0.00 C ATOM 700 CD GLN A 50 -10.595 -4.500 2.157 1.00 0.00 C ATOM 701 OE1 GLN A 50 -11.856 -4.505 1.740 1.00 0.00 O flip ATOM 702 NE2 GLN A 50 -9.891 -5.510 2.152 1.00 0.00 N flip ATOM 0 H GLN A 50 -7.366 -0.897 0.456 1.00 0.00 H new ATOM 0 HA GLN A 50 -9.887 -0.560 1.969 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -9.455 -2.706 0.647 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -8.121 -3.022 1.737 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -9.540 -3.325 3.599 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -10.881 -2.493 2.837 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -8.927 -5.461 2.481 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -10.272 -6.395 1.818 1.00 0.00 H new ATOM 711 N GLY A 51 -8.752 -0.088 4.102 1.00 0.00 N ATOM 712 CA GLY A 51 -8.097 0.209 5.362 1.00 0.00 C ATOM 713 C GLY A 51 -6.899 1.123 5.191 1.00 0.00 C ATOM 714 O GLY A 51 -6.964 2.309 5.514 1.00 0.00 O ATOM 0 H GLY A 51 -9.704 0.268 4.020 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -8.813 0.676 6.039 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -7.776 -0.722 5.830 1.00 0.00 H new ATOM 718 N SER A 52 -5.803 0.570 4.683 1.00 0.00 N ATOM 719 CA SER A 52 -4.583 1.342 4.475 1.00 0.00 C ATOM 720 C SER A 52 -3.607 0.585 3.580 1.00 0.00 C ATOM 721 O SER A 52 -2.391 0.691 3.739 1.00 0.00 O ATOM 722 CB SER A 52 -3.921 1.660 5.817 1.00 0.00 C ATOM 723 OG SER A 52 -3.415 0.486 6.427 1.00 0.00 O ATOM 0 H SER A 52 -5.734 -0.410 4.408 1.00 0.00 H new ATOM 0 HA SER A 52 -4.853 2.275 3.981 1.00 0.00 H new ATOM 0 HB2 SER A 52 -3.111 2.373 5.666 1.00 0.00 H new ATOM 0 HB3 SER A 52 -4.645 2.135 6.480 1.00 0.00 H new ATOM 0 HG SER A 52 -2.995 0.716 7.282 1.00 0.00 H new ATOM 729 N SER A 53 -4.149 -0.180 2.637 1.00 0.00 N ATOM 730 CA SER A 53 -3.327 -0.958 1.718 1.00 0.00 C ATOM 731 C SER A 53 -3.668 -0.625 0.269 1.00 0.00 C ATOM 732 O SER A 53 -4.790 -0.221 -0.039 1.00 0.00 O ATOM 733 CB SER A 53 -3.523 -2.455 1.968 1.00 0.00 C ATOM 734 OG SER A 53 -3.460 -2.753 3.352 1.00 0.00 O ATOM 0 H SER A 53 -5.154 -0.277 2.490 1.00 0.00 H new ATOM 0 HA SER A 53 -2.283 -0.700 1.896 1.00 0.00 H new ATOM 0 HB2 SER A 53 -4.487 -2.771 1.568 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.757 -3.019 1.436 1.00 0.00 H new ATOM 0 HG SER A 53 -3.590 -3.715 3.486 1.00 0.00 H new ATOM 740 N ILE A 54 -2.692 -0.797 -0.616 1.00 0.00 N ATOM 741 CA ILE A 54 -2.888 -0.515 -2.033 1.00 0.00 C ATOM 742 C ILE A 54 -3.302 -1.772 -2.791 1.00 0.00 C ATOM 743 O ILE A 54 -2.528 -2.722 -2.908 1.00 0.00 O ATOM 744 CB ILE A 54 -1.612 0.060 -2.674 1.00 0.00 C ATOM 745 CG1 ILE A 54 -1.178 1.334 -1.946 1.00 0.00 C ATOM 746 CG2 ILE A 54 -1.842 0.341 -4.152 1.00 0.00 C ATOM 747 CD1 ILE A 54 0.313 1.415 -1.705 1.00 0.00 C ATOM 0 H ILE A 54 -1.758 -1.130 -0.377 1.00 0.00 H new ATOM 0 HA ILE A 54 -3.684 0.226 -2.100 1.00 0.00 H new ATOM 0 HB ILE A 54 -0.814 -0.677 -2.584 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -1.491 2.200 -2.529 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -1.696 1.390 -0.989 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -0.931 0.747 -4.591 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -2.109 -0.585 -4.661 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.651 1.062 -4.264 1.00 0.00 H new ATOM 0 HD11 ILE A 54 0.548 2.344 -1.185 1.00 0.00 H new ATOM 0 HD12 ILE A 54 0.630 0.568 -1.096 1.00 0.00 H new ATOM 0 HD13 ILE A 54 0.838 1.391 -2.660 1.00 0.00 H new ATOM 759 N TRP A 55 -4.527 -1.769 -3.305 1.00 0.00 N ATOM 760 CA TRP A 55 -5.043 -2.909 -4.054 1.00 0.00 C ATOM 761 C TRP A 55 -5.287 -2.536 -5.513 1.00 0.00 C ATOM 762 O TRP A 55 -6.085 -1.647 -5.811 1.00 0.00 O ATOM 763 CB TRP A 55 -6.340 -3.416 -3.421 1.00 0.00 C ATOM 764 CG TRP A 55 -6.176 -3.845 -1.994 1.00 0.00 C ATOM 765 CD1 TRP A 55 -6.415 -3.092 -0.880 1.00 0.00 C ATOM 766 CD2 TRP A 55 -5.735 -5.125 -1.530 1.00 0.00 C ATOM 767 NE1 TRP A 55 -6.149 -3.828 0.250 1.00 0.00 N ATOM 768 CE2 TRP A 55 -5.732 -5.079 -0.122 1.00 0.00 C ATOM 769 CE3 TRP A 55 -5.345 -6.307 -2.165 1.00 0.00 C ATOM 770 CZ2 TRP A 55 -5.352 -6.168 0.658 1.00 0.00 C ATOM 771 CZ3 TRP A 55 -4.968 -7.387 -1.390 1.00 0.00 C ATOM 772 CH2 TRP A 55 -4.974 -7.312 0.009 1.00 0.00 C ATOM 0 H TRP A 55 -5.181 -0.991 -3.217 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.296 -3.702 -4.021 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -7.093 -2.629 -3.472 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -6.717 -4.256 -4.005 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -6.762 -2.069 -0.886 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -6.246 -3.497 1.210 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -5.338 -6.375 -3.243 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -5.355 -6.112 1.737 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.663 -8.305 -1.871 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -4.674 -8.174 0.587 1.00 0.00 H new ATOM 783 N HIS A 56 -4.596 -3.221 -6.418 1.00 0.00 N ATOM 784 CA HIS A 56 -4.738 -2.962 -7.846 1.00 0.00 C ATOM 785 C HIS A 56 -6.193 -3.113 -8.283 1.00 0.00 C ATOM 786 O HIS A 56 -7.021 -3.691 -7.579 1.00 0.00 O ATOM 787 CB HIS A 56 -3.851 -3.913 -8.650 1.00 0.00 C ATOM 788 CG HIS A 56 -2.509 -3.341 -8.985 1.00 0.00 C ATOM 789 ND1 HIS A 56 -1.328 -4.022 -8.780 1.00 0.00 N ATOM 790 CD2 HIS A 56 -2.164 -2.144 -9.516 1.00 0.00 C ATOM 791 CE1 HIS A 56 -0.314 -3.269 -9.169 1.00 0.00 C ATOM 792 NE2 HIS A 56 -0.795 -2.124 -9.620 1.00 0.00 N ATOM 0 H HIS A 56 -3.932 -3.960 -6.188 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.423 -1.936 -8.037 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -3.713 -4.834 -8.084 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -4.364 -4.181 -9.574 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -1.249 -4.961 -8.389 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -2.840 -1.352 -9.804 1.00 0.00 H new ATOM 0 HE1 HIS A 56 0.730 -3.543 -9.126 1.00 0.00 H new ATOM 800 N PRO A 57 -6.512 -2.580 -9.471 1.00 0.00 N ATOM 801 CA PRO A 57 -7.867 -2.642 -10.028 1.00 0.00 C ATOM 802 C PRO A 57 -8.257 -4.055 -10.447 1.00 0.00 C ATOM 803 O PRO A 57 -9.421 -4.443 -10.348 1.00 0.00 O ATOM 804 CB PRO A 57 -7.790 -1.724 -11.251 1.00 0.00 C ATOM 805 CG PRO A 57 -6.353 -1.735 -11.643 1.00 0.00 C ATOM 806 CD PRO A 57 -5.576 -1.876 -10.364 1.00 0.00 C ATOM 0 HA PRO A 57 -8.621 -2.343 -9.300 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -8.424 -2.088 -12.060 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -8.127 -0.716 -11.011 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -6.140 -2.561 -12.322 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -6.084 -0.816 -12.164 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -4.658 -2.445 -10.512 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -5.288 -0.906 -9.960 1.00 0.00 H new ATOM 814 N ALA A 58 -7.277 -4.821 -10.914 1.00 0.00 N ATOM 815 CA ALA A 58 -7.518 -6.193 -11.345 1.00 0.00 C ATOM 816 C ALA A 58 -7.276 -7.177 -10.205 1.00 0.00 C ATOM 817 O ALA A 58 -8.035 -8.129 -10.022 1.00 0.00 O ATOM 818 CB ALA A 58 -6.636 -6.534 -12.536 1.00 0.00 C ATOM 0 H ALA A 58 -6.308 -4.515 -11.004 1.00 0.00 H new ATOM 0 HA ALA A 58 -8.563 -6.276 -11.645 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -6.826 -7.561 -12.847 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -6.860 -5.857 -13.361 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -5.588 -6.428 -12.255 1.00 0.00 H new ATOM 824 N CYS A 59 -6.214 -6.942 -9.442 1.00 0.00 N ATOM 825 CA CYS A 59 -5.871 -7.808 -8.321 1.00 0.00 C ATOM 826 C CYS A 59 -7.018 -7.880 -7.318 1.00 0.00 C ATOM 827 O CYS A 59 -7.568 -8.952 -7.064 1.00 0.00 O ATOM 828 CB CYS A 59 -4.604 -7.302 -7.628 1.00 0.00 C ATOM 829 SG CYS A 59 -3.125 -7.299 -8.692 1.00 0.00 S ATOM 0 H CYS A 59 -5.576 -6.158 -9.580 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.689 -8.810 -8.711 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -4.780 -6.289 -7.266 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.408 -7.923 -6.754 1.00 0.00 H new ATOM 0 HG CYS A 59 -2.057 -7.271 -7.951 1.00 0.00 H new ATOM 834 N ARG A 60 -7.375 -6.732 -6.752 1.00 0.00 N ATOM 835 CA ARG A 60 -8.456 -6.664 -5.776 1.00 0.00 C ATOM 836 C ARG A 60 -9.584 -7.623 -6.147 1.00 0.00 C ATOM 837 O ARG A 60 -9.946 -8.501 -5.365 1.00 0.00 O ATOM 838 CB ARG A 60 -8.996 -5.237 -5.680 1.00 0.00 C ATOM 839 CG ARG A 60 -9.616 -4.909 -4.331 1.00 0.00 C ATOM 840 CD ARG A 60 -11.132 -4.837 -4.417 1.00 0.00 C ATOM 841 NE ARG A 60 -11.714 -4.156 -3.263 1.00 0.00 N ATOM 842 CZ ARG A 60 -11.959 -4.755 -2.103 1.00 0.00 C ATOM 843 NH1 ARG A 60 -11.674 -6.040 -1.944 1.00 0.00 N ATOM 844 NH2 ARG A 60 -12.490 -4.068 -1.100 1.00 0.00 N ATOM 0 H ARG A 60 -6.931 -5.836 -6.953 1.00 0.00 H new ATOM 0 HA ARG A 60 -8.056 -6.959 -4.806 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -8.184 -4.537 -5.877 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -9.743 -5.087 -6.460 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -9.327 -5.667 -3.603 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -9.225 -3.957 -3.972 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -11.419 -4.314 -5.329 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -11.539 -5.846 -4.486 1.00 0.00 H new ATOM 0 HE ARG A 60 -11.945 -3.167 -3.353 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -11.266 -6.571 -2.713 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -11.863 -6.498 -1.052 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -12.710 -3.079 -1.219 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -12.678 -4.529 -0.209 1.00 0.00 H new ATOM 858 N GLN A 61 -10.134 -7.446 -7.344 1.00 0.00 N ATOM 859 CA GLN A 61 -11.221 -8.294 -7.817 1.00 0.00 C ATOM 860 C GLN A 61 -11.010 -9.741 -7.384 1.00 0.00 C ATOM 861 O GLN A 61 -11.952 -10.420 -6.975 1.00 0.00 O ATOM 862 CB GLN A 61 -11.330 -8.217 -9.341 1.00 0.00 C ATOM 863 CG GLN A 61 -11.748 -6.847 -9.852 1.00 0.00 C ATOM 864 CD GLN A 61 -12.381 -6.906 -11.228 1.00 0.00 C ATOM 865 OE1 GLN A 61 -13.142 -7.824 -11.536 1.00 0.00 O ATOM 866 NE2 GLN A 61 -12.069 -5.924 -12.066 1.00 0.00 N ATOM 0 H GLN A 61 -9.845 -6.723 -8.003 1.00 0.00 H new ATOM 0 HA GLN A 61 -12.149 -7.932 -7.374 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -10.368 -8.481 -9.780 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -12.051 -8.959 -9.683 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -12.453 -6.401 -9.151 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -10.876 -6.194 -9.885 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -11.434 -5.183 -11.769 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -12.464 -5.911 -13.006 1.00 0.00 H new ATOM 875 N ALA A 62 -9.769 -10.207 -7.477 1.00 0.00 N ATOM 876 CA ALA A 62 -9.435 -11.573 -7.093 1.00 0.00 C ATOM 877 C ALA A 62 -9.461 -11.739 -5.578 1.00 0.00 C ATOM 878 O ALA A 62 -9.951 -12.744 -5.062 1.00 0.00 O ATOM 879 CB ALA A 62 -8.070 -11.957 -7.645 1.00 0.00 C ATOM 0 H ALA A 62 -8.978 -9.659 -7.815 1.00 0.00 H new ATOM 0 HA ALA A 62 -10.187 -12.238 -7.518 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -7.833 -12.979 -7.351 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -8.084 -11.886 -8.733 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -7.313 -11.281 -7.248 1.00 0.00 H new ATOM 885 N ALA A 63 -8.930 -10.748 -4.869 1.00 0.00 N ATOM 886 CA ALA A 63 -8.894 -10.785 -3.413 1.00 0.00 C ATOM 887 C ALA A 63 -9.983 -9.900 -2.814 1.00 0.00 C ATOM 888 O ALA A 63 -9.777 -9.257 -1.785 1.00 0.00 O ATOM 889 CB ALA A 63 -7.525 -10.354 -2.908 1.00 0.00 C ATOM 0 H ALA A 63 -8.519 -9.910 -5.280 1.00 0.00 H new ATOM 0 HA ALA A 63 -9.080 -11.811 -3.096 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -7.512 -10.386 -1.819 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -6.764 -11.028 -3.300 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -7.317 -9.338 -3.243 1.00 0.00 H new ATOM 895 N ARG A 64 -11.141 -9.873 -3.466 1.00 0.00 N ATOM 896 CA ARG A 64 -12.261 -9.066 -2.998 1.00 0.00 C ATOM 897 C ARG A 64 -13.297 -9.932 -2.287 1.00 0.00 C ATOM 898 O ARG A 64 -14.279 -9.426 -1.743 1.00 0.00 O ATOM 899 CB ARG A 64 -12.914 -8.333 -4.172 1.00 0.00 C ATOM 900 CG ARG A 64 -13.902 -9.186 -4.949 1.00 0.00 C ATOM 901 CD ARG A 64 -15.316 -8.634 -4.848 1.00 0.00 C ATOM 902 NE ARG A 64 -15.567 -7.588 -5.836 1.00 0.00 N ATOM 903 CZ ARG A 64 -15.574 -7.802 -7.147 1.00 0.00 C ATOM 904 NH1 ARG A 64 -15.346 -9.018 -7.625 1.00 0.00 N ATOM 905 NH2 ARG A 64 -15.811 -6.799 -7.983 1.00 0.00 N ATOM 0 H ARG A 64 -11.328 -10.400 -4.319 1.00 0.00 H new ATOM 0 HA ARG A 64 -11.876 -8.334 -2.288 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -13.428 -7.448 -3.796 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -12.135 -7.985 -4.851 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -13.602 -9.230 -5.996 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -13.881 -10.207 -4.568 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -16.032 -9.444 -4.988 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -15.478 -8.234 -3.847 1.00 0.00 H new ATOM 0 HE ARG A 64 -15.747 -6.641 -5.501 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -15.165 -9.792 -6.985 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -15.352 -9.179 -8.632 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -15.988 -5.863 -7.619 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -15.816 -6.964 -8.989 1.00 0.00 H new